NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
600657 | 2n11 | 25543 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n11 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 85 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 0.010 _Stereo_assign_list.Total_e_high_states 41.430 _Stereo_assign_list.Crit_abs_e_diff 0.100 _Stereo_assign_list.Crit_rel_e_diff 0.000 _Stereo_assign_list.Crit_mdls_favor_pct 75.0 _Stereo_assign_list.Crit_sing_mdl_viol 1.000 _Stereo_assign_list.Crit_multi_mdl_viol 0.500 _Stereo_assign_list.Crit_multi_mdl_pct 50.0 _Stereo_assign_list.Details ; Description of the tags in this list: * 1 * NMR-STAR 3 administrative tag * 2 * NMR-STAR 3 administrative tag * 3 * NMR-STAR 3 administrative tag * 4 * Number of triplets (atom-group pair and pseudo) * 5 * Number of triplets that were swapped * 6 * Percentage of triplets that were swapped * 7 * Number of deassigned triplets * 8 * Percentage of deassigned triplets * 9 * Number of models in ensemble * 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2) * 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2) * 12 * Item 9-8 * 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2) * 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2) * 15 * Criterium for swapping assignment on the percentage of models favoring a swap * 16 * Criterium for deassignment on a single model violation (Ang.) * 17 * Criterium for deassignment on a multiple model violation (Ang.) * 18 * Criterium for deassignment on a percentage of models * 19 * this tag Description of the tags in the table below: * 1 * Chain identifier (can be absent if none defined) * 2 * Residue number * 3 * Residue name * 4 * Name of pseudoatom representing the triplet * 5 * Ordinal number of assignment (1 is assigned first) * 6 * 'yes' if assignment state is swapped with respect to restraint file * 7 * Percentage of models in which the assignment with the lowest overall energy is favoured * 8 * Percentage of difference between lowest and highest overall energy with respect to the highest overall energy * 9 * Difference between lowest and highest overall energy * 10 * Energy of the highest overall energy state (Ang.**2) * 11 * Energy of the lowest overall energy state (Ang.**2) * 12 * Number of restraints involved with the triplet. The highest ranking triplet on this number, is assigned first * 13 * Number of restraints involved with the triplet that are ambiguous besides the ambiguity from this triplet * 14 * 'yes' if restraints included in this triplet are deassigned * 15 * Maximum unaveraged violation before deassignment (Ang.) * 16 * Number of violated restraints above threshold for a single model before deassignment (given by Single_mdl_crit_count) * 17 * Number of violated restraints above threshold for a multiple models before deassignment (given by Multi_mdl_crit_count) * 18 * NMR-STAR 3.0 administrative tag * 19 * NMR-STAR 3.0 administrative tag ; loop_ _Stereo_assign.Entity_assembly_ID _Stereo_assign.Comp_index_ID _Stereo_assign.Comp_ID _Stereo_assign.Pseudo_Atom_ID _Stereo_assign.Num _Stereo_assign.Swapped _Stereo_assign.Models_favoring_pct _Stereo_assign.Energy_difference_pct _Stereo_assign.Energy_difference _Stereo_assign.Energy_high_state _Stereo_assign.Energy_low_state _Stereo_assign.Constraint_count _Stereo_assign.Constraint_ambi_count _Stereo_assign.Deassigned _Stereo_assign.Violation_max _Stereo_assign.Single_mdl_crit_count _Stereo_assign.Multi_mdl_crit_count 1 2 GLN QE 21 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.012 0 0 1 3 GLN QE 33 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 5 VAL QG 1 no 100.0 100.0 12.280 12.280 0.000 24 0 no 0.006 0 0 1 6 LEU QB 4 no 100.0 100.0 2.532 2.533 0.000 14 2 no 0.046 0 0 1 6 LEU QD 2 no 100.0 100.0 5.894 5.894 0.000 19 8 no 0.000 0 0 1 7 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 GLN QE 15 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.006 0 0 1 9 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 ARG QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 11 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 12 ASP QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 13 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 14 GLU QB 14 no 100.0 100.0 6.136 6.136 0.000 10 0 no 0.008 0 0 1 14 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 15 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 LEU QD 3 no 100.0 100.0 0.623 0.623 0.000 14 0 no 0.009 0 0 1 18 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0 1 18 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 19 ILE QG 13 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.012 0 0 1 21 GLN QE 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0 1 21 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 22 SER QB 8 no 100.0 100.0 1.113 1.114 0.000 12 1 no 0.032 0 0 1 23 GLU QG 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 25 GLU QB 7 no 100.0 100.0 3.421 3.421 0.000 12 1 no 0.032 0 0 1 25 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0 1 27 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.100 0 0 1 28 SER QB 12 no 0.0 0.0 0.000 0.001 0.001 10 0 no 0.065 0 0 1 30 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0 1 32 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0 1 32 GLN QE 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0 1 32 GLN QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0 1 35 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 38 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0 1 39 ARG QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.093 0 0 1 41 LEU QB 26 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0 1 41 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0 1 42 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 43 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 44 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 45 PRO QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 PRO QD 10 no 0.0 0.0 0.000 0.002 0.002 12 4 no 0.088 0 0 1 46 VAL QG 24 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.060 0 0 1 47 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 1 48 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 48 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0 1 49 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 49 ASN QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0 1 51 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 53 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0 1 54 PRO QD 11 no 100.0 98.1 0.122 0.125 0.002 11 2 no 0.129 0 0 1 54 PRO QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 56 MET QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0 1 56 MET QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0 1 58 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 58 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 GLU QB 22 no 100.0 100.0 0.414 0.414 0.000 7 0 no 0.003 0 0 1 59 GLU QG 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0 1 60 GLN QB 6 no 100.0 100.0 1.573 1.573 0.000 14 4 no 0.052 0 0 1 60 GLN QE 20 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.052 0 0 1 60 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 MET QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 63 LYS QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0 1 63 LYS QD 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 63 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 65 MET QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0 1 65 MET QG 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 67 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 68 PHE QB 9 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.007 0 0 1 69 LEU QB 16 no 100.0 100.0 2.751 2.751 0.000 8 0 no 0.015 0 0 1 69 LEU QD 5 no 100.0 100.0 4.561 4.561 0.000 14 4 no 0.005 0 0 1 71 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0 1 71 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 72 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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